[DFTB-Plus-User] point charges
Jan M. Knaup
Jan.Knaup at bccms.uni-bremen.de
Thu May 30 15:48:30 CEST 2013
Dear Mahesh,
you need to understand how the periodic boundary conditions of your model
create periodic images of atoms and point charges. You should also be aware
the default units in the dftb+ input and how you can specify different
units.
The first implication of the periodic boundary conditions is, that you
cannot really add a single dipole by adding two point charges to your
system. The periodic images of the point charges imply that you create an
infinite grid of parallel dipoles in the directions perpendicular to the
axis between your pint charges, and an infinite line of reverse dipoles
(with different dipole moment becauseif the different point charge
separation) along the dipole direction. The results of this will probably
deviate from what you expect.
Your atom z-coordinates range from about -22 AA to +21 AA, which is
equivalent to having atoms from 0-21 AA and from 29-51.31895 AA with a
fairly narrow vacuum layer of ~8 AA in between.
The default length unit in dftb+ in Bohr radii. Translated to Angstrom you
place your point charges +13.7 AA and +14.2 AA along the z-axis, which
means that you point charges lie in the middle of you atom layer. Placing
point charges that close to atoms is quite unphysical and will naturally
lead to convergence problems. If you invert the sign of the z-coordinate of
one of your point charges, you still end up in the middle of the atom
layer, so you will still have non-convergence.
There is no substitue for familiarizing yourself with the tools you use und
carefully checking your inputs, preferably using a visualizer, before
starting calculations.
Best wishes,
Jan Knaup
Jan M. Knaup | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat. | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS |
Am Fallturm 1 | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen | JanKnaup at gmail.com
Germany | www.bccms.uni-bremen.de
2013/5/30 Bhatt, Mahesh <M.D.Bhatt at warwick.ac.uk>
> Dear S. Nenon,
> Thank you for your suggestion, but it is still SCC not converged for even
> small dipole 0.1, -0.1. What should I do for this SCC unconvergence?
> Sincerely
> Mahesh
> ________________________________________
> From: dftb-plus-user-bounces at dftb-plus.info [
> dftb-plus-user-bounces at dftb-plus.info] on behalf of sn [sebnenon at yahoo.fr]
> Sent: Wednesday, May 29, 2013 1:35 PM
> To: User list for DFTB+ related questions
> Subject: Re: [DFTB-Plus-User] point charges
>
> Dear Mahesh,
>
> I think that the z coordinates of your point charges are erroneous, as
> they are both around +26 AA. Maybe you forgot a minus sign, so that you
> have a charge over your system, and the other under the system.
>
> I hope it helped
>
> Best regards
>
> S. Nénon
>
> Le 29 May 2013 à 15:20, "Bhatt, Mahesh" <M.D.Bhatt at warwick.ac.uk> a écrit
> :
>
> > Hi Dr. Blint,
> >
> > My input files for first optimization and then calculating PDOS are as
> follows:
> >
> > Optimization input file:
> >
> > Geometry = GenFormat {
> > 216 S
> > C H
> > 1 1 1.97E+00 3.439487634 -17.9310629
> > 2 1 1.72E+00 2.822787521 -16.67654281
> > 3 1 1.07E+00 1.568410645 -16.6406023
> > 4 1 6.91E-01 0.947655473 -17.8606477
> > 5 1 2.10E+00 3.444471155 -15.45528162
> > 6 1 8.22E-01 0.951255764 -15.38513182
> > 7 1 1.84E+00 2.83000703 -14.25967621
> > 8 1 1.20E+00 1.570703411 -14.22378182
> > 9 1 2.24E+00 3.439487634 -12.98830639
> > 10 1 1.99E+00 2.822787521 -11.73378629
> > 11 1 1.34E+00 1.568410646 -11.69784578
> > 12 1 9.58E-01 0.947655473 -12.91789118
> > 13 1 2.37E+00 3.444471155 -10.5125251
> > 14 1 1.09E+00 0.951255765 -10.44237531
> > 15 1 2.11E+00 2.83000703 -9.316919693
> > 16 1 1.47E+00 1.570703411 -9.281025301
> > 17 1 1.83E+00 3.437744265 -20.42711355
> > 18 1 1.58E+00 2.819262932 -19.20250037
> > 19 1 9.39E-01 1.575554451 -19.1669759
> > 20 1 5.56E-01 0.953018058 -20.35801455
> > 21 1 8.10E-01 1.572408927 -21.58253141
> > 22 1 1.45E+00 2.815207872 -21.6181522
> > 23 1 -3.07E+00 0.488154296 -17.86217475
> > 24 1 -2.69E+00 -0.133093496 -16.64183935
> > 25 1 -2.05E+00 -1.39201805 -16.67530115
> > 26 1 -1.81E+00 -2.012773222 -17.92962962
> > 27 1 -2.94E+00 0.484951995 -15.38634428
> > 28 1 -1.68E+00 -2.012811074 -15.45401538
> > 29 1 -2.57E+00 -0.134969345 -14.2248252
> > 30 1 -1.93E+00 -1.396092035 -14.25852986
> > 31 1 -2.80E+00 0.488154296 -12.91941823
> > 32 1 -2.42E+00 -0.133093496 -11.69908283
> > 33 1 -1.79E+00 -1.392018051 -11.73254463
> > 34 1 -1.54E+00 -2.012773223 -12.9868731
> > 35 1 -2.68E+00 0.484951995 -10.44358777
> > 36 1 -1.41E+00 -2.012811075 -10.51125886
> > 37 1 -2.30E+00 -0.134969345 -9.282068677
> > 38 1 -1.66E+00 -1.396092036 -9.315773343
> > 39 1 -3.21E+00 0.482772785 -20.35842215
> > 40 1 -2.83E+00 -0.140256227 -19.16809203
> > 41 1 -2.20E+00 -1.386693316 -19.20133045
> > 42 1 -1.94E+00 -2.009229708 -20.42675054
> > 43 1 -2.32E+00 -1.387110232 -21.61698433
> > 44 1 -2.95E+00 -0.139763608 -21.58384224
> > 45 1 4.28E+00 4.203007634 -2.491412904
> > 46 1 4.03E+00 3.586307521 -1.236892805
> > 47 1 3.38E+00 2.331930645 -1.200952297
> > 48 1 3.00E+00 1.711175473 -2.420997696
> > 49 1 4.41E+00 4.207991155 -0.015631623
> > 50 1 3.13E+00 1.714775764 0.054518175
> > 51 1 4.15E+00 3.59352703 1.179973788
> > 52 1 3.51E+00 2.334223411 1.215868181
> > 53 1 4.55E+00 4.203007634 2.451343615
> > 54 1 4.30E+00 3.586307521 3.705863713
> > 55 1 3.65E+00 2.331930646 3.741804221
> > 56 1 3.27E+00 1.711175473 2.521758822
> > 57 1 4.68E+00 4.207991155 4.927124895
> > 58 1 3.40E+00 1.714775765 4.997274694
> > 59 1 4.42E+00 3.59352703 6.122730307
> > 60 1 3.78E+00 2.334223411 6.158624699
> > 61 1 4.14E+00 4.201264265 -4.987463554
> > 62 1 3.89E+00 3.582782932 -3.762850369
> > 63 1 3.25E+00 2.339074451 -3.7273259
> > 64 1 2.86E+00 1.716538058 -4.918364549
> > 65 1 3.12E+00 2.335928927 -6.142881408
> > 66 1 3.76E+00 3.578727872 -6.178502203
> > 67 1 -7.61E-01 1.251674296 -2.42252475
> > 68 1 -3.82E-01 0.630426504 -1.202189349
> > 69 1 2.54E-01 -0.62849805 -1.235651152
> > 70 1 5.03E-01 -1.249253222 -2.489979622
> > 71 1 -6.35E-01 1.248471995 0.053305717
> > 72 1 6.33E-01 -1.249291074 -0.014365377
> > 73 1 -2.62E-01 0.628550655 1.214824805
> > 74 1 3.79E-01 -0.632572035 1.181120139
> > 75 1 -4.93E-01 1.251674296 2.520231768
> > 76 1 -1.15E-01 0.630426504 3.74056717
> > 77 1 5.22E-01 -0.628498051 3.707105366
> > 78 1 7.71E-01 -1.249253223 2.452776896
> > 79 1 -3.67E-01 1.248471995 4.996062235
> > 80 1 9.01E-01 -1.249291075 4.928391141
> > 81 1 5.91E-03 0.628550655 6.157581323
> > 82 1 6.47E-01 -0.632572036 6.123876657
> > 83 1 -8.97E-01 1.246292785 -4.918772147
> > 84 1 -5.20E-01 0.623263773 -3.728442032
> > 85 1 1.12E-01 -0.623173316 -3.761680449
> > 86 1 3.64E-01 -1.245709708 -4.987100542
> > 87 1 -1.51E-02 -0.623590232 -6.17733433
> > 88 1 -6.46E-01 0.623756393 -6.14419224
> > 89 1 6.59E+00 4.966527634 12.9482371
> > 90 1 6.34E+00 4.349827521 14.20275719
> > 91 1 5.69E+00 3.095450645 14.2386977
> > 92 1 5.31E+00 2.474695473 13.0186523
> > 93 1 6.72E+00 4.971511155 15.42401838
> > 94 1 5.44E+00 2.478295764 15.49416818
> > 95 1 6.46E+00 4.35704703 16.61962379
> > 96 1 5.82E+00 3.097743411 16.65551818
> > 97 1 6.86E+00 4.966527634 17.89099361
> > 98 1 6.61E+00 4.349827521 19.14551371
> > 99 1 5.96E+00 3.095450646 19.18145422
> > 100 1 5.58E+00 2.474695473 17.96140882
> > 101 1 6.98E+00 4.971511155 20.3667749
> > 102 1 5.71E+00 2.478295765 20.43692469
> > 103 1 6.73E+00 4.35704703 21.56238031
> > 104 1 6.08E+00 3.097743411 21.5982747
> > 105 1 6.45E+00 4.964784265 10.45218645
> > 106 1 6.19E+00 4.346302932 11.67679963
> > 107 1 5.56E+00 3.102594451 11.7123241
> > 108 1 5.17E+00 2.480058058 10.52128545
> > 109 1 5.43E+00 3.099448927 9.296768592
> > 110 1 6.07E+00 4.342247872 9.261147797
> > 111 1 1.55E+00 2.015194296 13.01712525
> > 112 1 1.93E+00 1.393946504 14.23746065
> > 113 1 2.56E+00 0.13502195 14.20399885
> > 114 1 2.81E+00 -0.485733222 12.94967038
> > 115 1 1.67E+00 2.011991995 15.49295572
> > 116 1 2.94E+00 -0.485771074 15.42528462
> > 117 1 2.05E+00 1.392070655 16.6544748
> > 118 1 2.69E+00 0.130947965 16.62077014
> > 119 1 1.82E+00 2.015194296 17.95988177
> > 120 1 2.19E+00 1.393946504 19.18021717
> > 121 1 2.83E+00 0.13502195 19.14675537
> > 122 1 3.08E+00 -0.485733223 17.8924269
> > 123 1 1.94E+00 2.011991995 20.43571224
> > 124 1 3.21E+00 -0.485771075 20.36804114
> > 125 1 2.31E+00 1.392070655 21.59723132
> > 126 1 2.96E+00 0.130947964 21.56352666
> > 127 1 1.41E+00 2.009812785 10.52087785
> > 128 1 1.79E+00 1.386783773 11.71120797
> > 129 1 2.42E+00 0.140346684 11.67796955
> > 130 1 2.67E+00 -0.482189708 10.45254946
> > 131 1 2.29E+00 0.139929768 9.26231567
> > 132 1 1.66E+00 1.387276393 9.29545776
> > 133 2 2.48E+00 4.413322358 -17.95026969
> > 134 2 1.92E-01 -0.026652945 -17.82463487
> > 135 2 2.60E+00 4.418779573 -15.49329152
> > 136 2 3.23E-01 -0.023052654 -15.36709266
> > 137 2 2.74E+00 4.413322359 -13.00751317
> > 138 2 4.60E-01 -0.026652945 -12.88187835
> > 139 2 2.87E+00 4.418779573 -10.55053501
> > 140 2 5.90E-01 -0.023052653 -10.42433614
> > 141 2 1.27E+00 1.099608571 -8.312174009
> > 142 2 2.40E+00 3.305630624 -8.374211087
> > 143 2 2.34E+00 4.418268027 -20.45443262
> > 144 2 5.16E-02 -0.027505704 -20.33069548
> > 145 2 5.06E-01 1.083937729 -22.52246312
> > 146 2 1.65E+00 3.303679071 -22.58542553
> > 147 2 -3.56E+00 1.466536699 -17.82747301
> > 148 2 -1.31E+00 -2.988900712 -17.94747614
> > 149 2 -3.44E+00 1.461079485 -15.37049484
> > 150 2 -1.18E+00 -2.988938564 -15.48983555
> > 151 2 -3.29E+00 1.466536699 -12.88471649
> > 152 2 -1.04E+00 -2.988900712 -13.00471962
> > 153 2 -3.17E+00 1.461079484 -10.42773832
> > 154 2 -9.13E-01 -2.988938564 -10.54707903
> > 155 2 -1.37E+00 -1.870825019 -8.373040143
> > 156 2 -2.50E+00 0.337016105 -8.313192792
> > 157 2 -3.70E+00 1.46693469 -20.33148838
> > 158 2 -1.45E+00 -2.993391613 -20.45368431
> > 159 2 -2.13E+00 -1.878310037 -22.58396868
> > 160 2 -3.25E+00 0.351436198 -22.52406293
> > 161 2 4.78E+00 5.176842358 -2.51061969
> > 162 2 2.50E+00 0.736867055 -2.384984869
> > 163 2 4.91E+00 5.182299573 -0.053641524
> > 164 2 2.63E+00 0.740467346 0.072557343
> > 165 2 5.05E+00 5.176842359 2.432136828
> > 166 2 2.77E+00 0.736867055 2.557771649
> > 167 2 5.17E+00 5.182299573 4.889114994
> > 168 2 2.90E+00 0.740467347 5.015313861
> > 169 2 3.58E+00 1.863128571 7.127475991
> > 170 2 4.71E+00 4.069150624 7.065438913
> > 171 2 4.65E+00 5.181788027 -5.014782624
> > 172 2 2.36E+00 0.736014296 -4.891045479
> > 173 2 2.81E+00 1.847457729 -7.08281312
> > 174 2 3.96E+00 4.067199071 -7.145775532
> > 175 2 -1.25E+00 2.230056699 -2.387823008
> > 176 2 9.99E-01 -2.225380712 -2.507826137
> > 177 2 -1.13E+00 2.224599485 0.069155158
> > 178 2 1.13E+00 -2.225418564 -0.050185552
> > 179 2 -9.86E-01 2.230056699 2.55493351
> > 180 2 1.27E+00 -2.225380712 2.434930382
> > 181 2 -8.63E-01 2.224599484 5.011911677
> > 182 2 1.40E+00 -2.225418564 4.892570966
> > 183 2 9.36E-01 -1.107305019 7.066609857
> > 184 2 -1.87E-01 1.100536105 7.126457208
> > 185 2 -1.39E+00 2.23045469 -4.891838382
> > 186 2 8.61E-01 -2.229871613 -5.014034307
> > 187 2 1.80E-01 -1.114790037 -7.14431868
> > 188 2 -9.44E-01 1.114956198 -7.08441293
> > 189 2 7.09E+00 5.940362358 12.92903031
> > 190 2 4.81E+00 1.500387055 13.05466513
> > 191 2 7.22E+00 5.945819573 15.38600848
> > 192 2 4.94E+00 1.503987346 15.51220734
> > 193 2 7.36E+00 5.940362359 17.87178683
> > 194 2 5.08E+00 1.500387055 17.99742165
> > 195 2 7.48E+00 5.945819573 20.32876499
> > 196 2 5.21E+00 1.503987347 20.45496386
> > 197 2 5.89E+00 2.626648571 22.56712599
> > 198 2 7.02E+00 4.832670624 22.50508891
> > 199 2 6.95E+00 5.945308027 10.42486738
> > 200 2 4.67E+00 1.499534296 10.54860452
> > 201 2 5.12E+00 2.610977729 8.35683688
> > 202 2 6.27E+00 4.830719071 8.293874468
> > 203 2 1.06E+00 2.993576699 13.05182699
> > 204 2 3.31E+00 -1.461860712 12.93182386
> > 205 2 1.18E+00 2.988119485 15.50880516
> > 206 2 3.44E+00 -1.461898564 15.38946445
> > 207 2 1.32E+00 2.993576699 17.99458351
> > 208 2 3.58E+00 -1.461860712 17.87458038
> > 209 2 1.45E+00 2.988119484 20.45156168
> > 210 2 3.70E+00 -1.461898564 20.33222097
> > 211 2 3.24E+00 -0.343785019 22.50625986
> > 212 2 2.12E+00 1.864056105 22.56610721
> > 213 2 9.14E-01 2.99397469 10.54781162
> > 214 2 3.17E+00 -1.466351613 10.42561569
> > 215 2 2.49E+00 -0.351270037 8.29533132
> > 216 2 1.36E+00 1.878476198 8.35523707
> > 0.000000000 0.0000000000000 0.00000000000000
> > 7.54000000000000 0.000000000000000E+000 0.000000000000000E+000
> > 0.000000000000000E+000 5.92000000000000 0.000000000000000E+000
> > 6.92679000000000 2.29056000000000 51.3189500000000
> > }
> >
> > Driver = ConjugateGradient {
> > MovedAtoms = 1:-1
> > MaxForceComponent = 1E-2
> > MaxSteps = 1000
> > OutputPrefix = "geom.out"
> > }
> >
> > Hamiltonian = DFTB {
> > SCC = Yes
> > SCCTolerance = 1e-6
> > SlaterKosterFiles {
> > C-C = "C-C.skf"
> > H-H = "H-H.skf"
> > C-H = "C-H.skf"
> > H-C = "H-C.skf"
> > }
> > MaxAngularMomentum {
> > C = "p
> > H = "s"
> > }
> >
> > ElectricField = {
> > PointCharges = {
> > CoordsAndCharges = {
> > 4.0 4.0 25.9 0.2
> > 4.0 4.0 26.9 -0.2
> > }
> > }
> > }
> >
> > Filling = Fermi {
> > Temperature [Kelvin] = 0.0
> > }
> >
> > KPointsAndWeights = {
> > 0.0 0.0 0.0 1.0
> > }
> > }
> >
> > Options {
> > MinimiseMemoryUsage = Yes
> > WriteDetailedXML = Yes
> > WriteEigenvectors = Yes
> > }
> >
> > ParserOptions {
> > ParserVersion = 4
> > }
> >
> >
> > PDOS calculations input file:
> >
> > Geometry = GenFormat {
> > <<<"geom.out.gen"
> > }
> >
> > Hamiltonian = DFTB {
> > SCC = Yes
> > SlaterKosterFiles {
> > C-C = "C-C.skf"
> > H-H = "H-H.skf"
> > C-H = "C-H.skf"
> > H-C = "H-C.skf"
> > }
> > MaxAngularMomentum {
> > C = "p
> > H = "s"
> > }
> >
> > ElectricField = {
> > PointCharges = {
> > CoordsAndCharges = {
> > 4.0 4.0 25.9 0.2
> > 4.0 4.0 26.9 -0.2
> > }
> > }
> > }
> >
> > Filling = Fermi {
> > Temperature [Kelvin] = 0.0
> > }
> >
> > KPointsAndWeights = {
> > 0.0 0.0 0.0 1.0
> > }
> > }
> >
> > Analysis {
> > ProjectStates = {
> > Region = {
> > Atoms = 1:44 133:160
> > }
> > Region = {
> > Atoms = 45:88 161:188
> > }
> > Region = {
> > Atoms = 89:132 189:216
> > }
> > }
> > }
> >
> > Then, I got the following three regions namely region1, region2, and
> region3 for three pentacene layers respectively:
> > region1
> > KPT 1 SPIN 1
> > -20.458078 0.003584
> > -20.446313 0.996402
> > -20.420602 0.000001
> > -20.363809 0.000758
> > -20.352199 0.999238
> > -20.326881 0.000000
> > -20.160034 0.035677
> > -20.146387 0.962949
> > -20.138222 0.001360
> > -20.071149 0.008944
> > -20.058533 0.991019
> > -20.048383 0.000049
> > -19.637568 0.112893
> > -19.620443 0.886457
> > -19.591855 0.000539
> > -19.555022 0.040803
> > -19.541546 0.959287
> > -19.508678 0.000021
> > -18.937502 0.178063
> > -18.914204 0.796398
> > -18.898407 0.024936
> > -18.862518 0.100645
> > -18.846550 0.897161
> > -18.830745 0.002778
> > -18.324669 0.000071
> > -18.312809 0.999921
> > -18.304487 0.000000
> > -18.284784 0.000217
> > -18.273132 0.999780
> > -18.261795 0.000000
> > -18.066423 0.225475
> > -18.035036 0.688946
> > -18.019132 0.076271
> > -18.013631 0.015148
> > -18.004242 0.368397
> > -18.000043 0.461778
> > -17.998904 0.335616
> > -17.982868 0.789066
> > -17.974231 0.022601
> > -17.965657 0.035097
> > -17.961386 0.981509
> > -17.950588 0.000090
> > -17.482091 0.003647
> > -17.469396 0.996005
> > -17.443061 0.012538
> > -17.442271 0.000391
> > -17.430122 0.987396
> > -17.396139 0.000003
> > -17.230224 0.244853
> > -17.203006 0.145109
> > -17.199024 0.754826
> > -17.183313 0.750908
> > -17.171425 0.103677
> > -17.150848 0.000629
> > -16.777334 0.011785
> > -16.764913 0.364656
> > -16.764678 0.622593
> > -16.738700 0.035472
> > -16.725693 0.965099
> > -16.716497 0.000420
> > -15.897815 0.020693
> > -15.885360 0.977961
> > -15.870501 0.000105
> > -15.857147 0.055909
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> > -17.998904 0.499735
> > -17.982868 0.046064
> > -17.974231 0.088538
> > -17.965657 0.812934
> > -17.961386 0.010091
> > -17.950588 0.997790
> > -17.482091 0.000382
> > -17.469396 0.000004
> > -17.443061 0.015432
> > -17.442271 0.985341
> > -17.430122 0.000069
> > -17.396139 0.998603
> > -17.230224 0.060964
> > -17.203006 0.029958
> > -17.199024 0.087982
> > -17.183313 0.160098
> > -17.171425 0.679396
> > -17.150848 0.981846
> > -16.777334 0.020159
> > -16.764913 0.632083
> > -16.764678 0.344190
> > -16.738700 0.011833
> > -16.725693 0.001484
> > -16.716497 0.990279
> > -15.897815 0.004266
> > -15.885360 0.000226
> > -15.870501 0.986452
> > -15.857147 0.019541
> > -15.843717 0.002841
> > -15.828873 0.986608
> > -15.483695 0.116305
> > -15.444365 0.310095
> > -15.421125 0.569548
> > -15.385305 0.075903
> > -15.360089 0.138479
> > -15.344289 0.789585
> > -14.436790 0.140517
> > -14.382562 0.385935
> > -14.362134 0.094423
> > -14.352690 0.129393
> > -14.349370 0.398323
> > -14.342929 0.148704
> > -14.326795 0.102204
> > -14.321267 0.076276
> > -14.313394 0.437132
> > -14.307432 0.625426
> > -14.296770 0.838286
> > -14.289891 0.623220
> > -13.727549 0.036651
> > -13.713778 0.306450
> > -13.712325 0.653091
> > -13.684149 0.095704
> > -13.657905 0.194988
> > -13.647230 0.708784
> > -13.588011 0.015861
> > -13.572219 0.007650
> > -13.556590 0.002987
> > -13.550922 0.209839
> > -13.544588 0.021954
> > -13.543026 0.710793
> > -13.534466 0.054086
> > -13.530531 0.983282
> > -13.492060 0.005170
> > -13.480007 0.000064
> > -13.469718 0.993096
> > -13.466866 0.998522
> > -13.294205 0.119679
> > -13.269496 0.039382
> > -13.264248 0.159286
> > -13.252714 0.541673
> > -13.242908 0.512824
> > -13.227943 0.628324
> > -12.053467 0.137290
> > -12.022504 0.050834
> > -12.008248 0.105930
> > -11.994889 0.557369
> > -11.987166 0.675814
> > -11.954959 0.470174
> > -11.693982 0.171189
> > -11.665369 0.280203
> > -11.661493 0.225618
> > -11.623960 0.014706
> > -11.615471 0.371556
> > -11.609208 0.177559
> > -11.601408 0.320677
> > -11.594864 0.963825
> > -11.529051 0.025290
> > -11.506383 0.722428
> > -11.489894 0.092072
> > -11.479724 0.632231
> > -11.100509 0.018565
> > -11.089294 0.323314
> > -11.070154 0.222845
> > -11.058153 0.606672
> > -11.031258 0.205401
> > -11.009881 0.209518
> > -10.975279 0.010830
> > -10.956934 0.925143
> > -10.941723 0.182240
> > -10.922984 0.610284
> > -10.894092 0.295104
> > -10.877634 0.233809
> > -10.852719 0.333058
> > -10.818738 0.444898
> > -10.796575 0.260106
> > -10.790344 0.250834
> > -10.776701 0.534936
> > -10.746828 0.333406
> > -10.474779 0.001037
> > -10.463884 0.000028
> > -10.448470 0.997751
> > -10.354398 0.117984
> > -10.337515 0.061227
> > -10.314415 0.149014
> > -10.310348 0.252506
> > -10.307393 0.030215
> > -10.304521 0.198482
> > -10.299656 0.021655
> > -10.293924 0.699021
> > -10.293445 0.158085
> > -10.271819 0.747484
> > -10.268864 0.977726
> > -10.238880 0.544600
> > -10.216789 0.033595
> > -10.199814 0.005005
> > -10.188623 0.962342
> > -10.132637 0.296701
> > -10.106544 0.209518
> > -10.063027 0.431146
> > -10.042393 0.360875
> > -10.031285 0.438967
> > -9.976670 0.302903
> > -9.808366 0.004426
> > -9.797587 0.000295
> > -9.785751 0.993657
> > -9.714110 0.019279
> > -9.701838 0.001717
> > -9.695031 0.942769
> > -9.662830 0.022637
> > -9.649035 0.174641
> > -9.642942 0.089763
> > -9.637924 0.132212
> > -9.631465 0.306508
> > -9.617785 0.653787
> > -9.613657 0.101651
> > -9.602438 0.001327
> > -9.598516 0.960388
> > -9.583815 0.502178
> > -9.577794 0.151087
> > -9.569169 0.921541
> > -9.525118 0.206314
> > -9.514224 0.171530
> > -9.496490 0.405663
> > -9.479454 0.377937
> > -9.471445 0.321273
> > -9.443581 0.061204
> > -9.430910 0.012816
> > -9.426158 0.047659
> > -9.425582 0.484825
> > -9.424671 0.524910
> > -9.416873 0.155000
> > -9.409008 0.367504
> > -9.394544 0.702617
> > -9.393816 0.601929
> > -9.382534 0.033111
> > -9.364823 0.900968
> > -9.351290 0.049425
> > -9.344956 0.590359
> > -9.287828 0.199426
> > -9.258938 0.011413
> > -9.247656 0.003743
> > -9.230761 0.054323
> > -9.224660 0.893597
> > -9.219163 0.471805
> > -9.218874 0.000641
> > -9.198532 0.125704
> > -9.188763 0.868971
> > -9.181383 0.198153
> > -9.174516 0.749229
> > -9.130952 0.417761
> > -9.043330 0.022170
> > -9.037997 0.033128
> > -9.026630 0.002232
> > -9.021546 0.003236
> > -9.001986 0.962522
> > -8.984920 0.986670
> > -8.855273 0.086098
> > -8.830235 0.160649
> > -8.818190 0.204844
> > -8.792365 0.682487
> > -8.776349 0.443104
> > -8.735347 0.426511
> > -8.600655 0.291809
> > -8.506169 0.129719
> > -8.496434 0.446318
> > -8.482908 0.399326
> > -8.452386 0.463602
> > -8.411271 0.097495
> > -8.388326 0.245528
> > -8.382769 0.033055
> > -8.371143 0.850132
> > -8.341666 0.036811
> > -8.334826 0.063636
> > -8.318221 0.910545
> > -8.289521 0.050552
> > -8.279334 0.022543
> > -8.269199 0.116198
> > -8.255337 0.838595
> > -8.245354 0.114219
> > -8.234964 0.041389
> > -8.228846 0.559656
> > -8.219868 0.632738
> > -8.191455 0.647043
> > -8.074998 0.001770
> > -8.065155 0.382017
> > -8.063430 0.166778
> > -8.061879 0.592313
> > -8.045456 0.045742
> > -8.033426 0.045514
> > -8.023515 0.056419
> > -8.013717 0.494496
> > -8.010280 0.515986
> > -8.003535 0.476671
> > -7.997187 0.832318
> > -7.969294 0.399726
> > -7.897910 0.100030
> > -7.868883 0.267243
> > -7.851910 0.634247
> > -7.683031 0.065210
> > -7.676530 0.924433
> > -7.670116 0.003683
> > -7.636709 0.019035
> > -7.633172 0.051305
> > -7.621587 0.006942
> > -7.619328 0.008825
> > -7.611914 0.926979
> > -7.591109 0.981190
> > -7.561826 0.013239
> > -7.550814 0.003938
> > -7.521551 0.658899
> > -7.509312 0.348733
> > -7.503498 0.011023
> > -7.486472 0.976215
> > -7.461737 0.010661
> > -7.451260 0.000675
> > -7.435069 0.990007
> > -7.140994 0.000251
> > -7.128728 0.000000
> > -7.097801 0.999759
> > -7.071899 0.000129
> > -7.059244 0.000000
> > -7.023231 0.999878
> > -6.763306 0.000745
> > -6.752663 0.000001
> > -6.733888 0.000885
> > -6.723347 0.000176
> > -6.721678 0.999143
> > -6.670814 0.999220
> > -6.347879 0.999768
> > -6.339041 0.000196
> > -6.327148 0.000000
> > -6.256075 0.000745
> > -6.244347 0.998651
> > -6.243927 0.000626
> > -5.377415 0.000036
> > -5.365840 0.000000
> > -5.355254 0.999963
> > -5.291574 0.000129
> > -5.280110 0.000000
> > -5.268757 0.999877
> > -4.011538 0.992640
> > -4.009324 0.007322
> > -3.998500 0.000000
> > -3.927285 0.001886
> > -3.916395 0.000525
> > -3.915121 0.997612
> > -2.839009 0.004289
> > -2.833994 0.995430
> > -2.827701 0.000002
> > -2.794881 0.001277
> > -2.784198 0.000033
> > -2.775848 0.998993
> > -2.026656 0.000158
> > -2.015530 0.000000
> > -2.001877 0.000532
> > -1.990818 0.000009
> > -1.986370 0.999883
> > -1.949696 0.999406
> > -1.703473 0.000261
> > -1.691643 0.000016
> > -1.689804 0.000212
> > -1.680248 0.000001
> > -1.666853 0.999835
> > -1.631449 0.999665
> > -1.188682 0.007187
> > -1.178686 0.981085
> > -1.177754 0.005517
> > -1.160639 0.008484
> > -1.149958 0.000252
> > -1.137964 0.997480
> > -0.787586 0.999259
> > -0.768442 0.000708
> > -0.757270 0.000000
> > -0.748780 0.000130
> > -0.739153 0.000000
> > -0.724916 0.999898
> > -0.163000 0.000019
> > -0.152510 0.000000
> > -0.125683 0.000248
> > -0.122075 0.999767
> > -0.115579 0.000000
> > -0.078201 0.999970
> > 0.148720 0.000396
> > 0.160248 0.000004
> > 0.171392 0.001342
> > 0.181875 0.000058
> > 0.186767 0.999593
> > 0.213290 0.998633
> > 1.495397 0.000325
> > 1.506638 0.000006
> > 1.510635 0.000247
> > 1.519433 0.000004
> > 1.533414 0.999871
> > 1.572824 0.999539
> > 2.643550 0.989573
> > 2.648724 0.010125
> > 2.660184 0.000305
> > 2.661054 0.000081
> > 2.666581 0.000000
> > 2.687669 0.999922
> > 3.382637 0.000024
> > 3.392571 0.000016
> > 3.394277 0.000000
> > 3.401051 0.000000
> > 3.420836 0.999985
> > 3.464398 0.999984
> > 6.587671 0.466599
> > 6.603084 0.054260
> > 7.044657 0.483440
> > 7.059805 0.052434
> > 7.180450 0.093642
> > 7.215158 0.194280
> > 7.236647 0.712720
> > 7.281293 0.122618
> > 7.322752 0.305942
> > 7.350080 0.568910
> > 7.481830 0.000000
> > 7.501497 0.000002
> > 7.592671 0.999705
> > 7.612363 0.999053
> > 7.867709 0.177268
> > 7.916228 0.219170
> > 7.943422 0.433518
> > 8.003643 0.469811
> > 8.009989 0.303980
> > 8.080413 0.118876
> > 8.093168 0.498620
> > 8.101268 0.242623
> > 8.502581 0.336942
> > 8.527690 0.147077
> > 8.776141 0.110348
> > 8.832599 0.144821
> > 8.869043 0.339749
> > 8.879967 0.343060
> > 8.898636 0.448650
> > 8.950115 0.612411
> > 9.438468 0.001331
> > 9.455879 0.001044
> > 9.463155 0.246794
> > 9.471511 0.747963
> > 9.485180 0.009264
> > 9.556526 0.991285
> > 9.964233 0.416375
> > 10.006786 0.974426
> > 10.017064 0.051667
> > 10.022761 0.372063
> > 10.032568 0.014233
> > 10.053374 0.143186
> > 10.069090 0.142689
> > 10.089451 0.012515
> > 10.096217 0.615473
> > 10.104303 0.063635
> > 10.105830 0.862027
> > 10.121987 0.331684
> > 10.166177 0.000589
> > 10.184107 0.000016
> > 10.206841 0.999639
> > 10.248164 0.002537
> > 10.265954 0.000028
> > 10.286520 0.998358
> > 10.660947 0.077626
> > 10.709601 0.147722
> > 10.731898 0.778804
> > 10.803442 0.073931
> > 10.849379 0.137619
> > 10.873451 0.784097
> > 11.039140 0.456211
> > 11.074086 0.171576
> > 11.080525 0.079947
> > 11.105460 0.185724
> > 11.223881 0.837987
> > 11.266237 0.077538
> > 11.273538 0.962743
> > 11.298949 0.486320
> > 11.303491 0.167343
> > 11.314820 0.038178
> > 11.348431 0.513867
> > 11.375432 0.030443
> > 11.552721 0.407645
> > 11.614960 0.137348
> > 11.751007 0.252332
> > 11.785816 0.317210
> > 11.884048 0.000000
> > 11.899569 0.000000
> > 12.052515 0.999995
> > 12.072179 0.999990
> > 12.436338 0.220461
> > 12.440198 0.208155
> > 12.745890 0.438484
> > 12.769514 0.012548
> > 13.515662 0.137007
> > 13.541279 0.098000
> > 13.588141 0.406851
> > 13.594454 0.302292
> > 13.632446 0.645493
> > 13.667172 0.412398
> > 14.094958 0.006090
> > 14.106256 0.000715
> > 14.110256 0.006703
> > 14.120908 0.000646
> > 14.128895 0.992014
> > 14.141202 0.990912
> > 14.596945 0.117885
> > 14.627725 0.352745
> > 14.648738 0.256828
> > 14.653176 0.348454
> > 14.674389 0.226911
> > 14.691008 0.691490
> > 14.848557 0.016203
> > 14.856106 0.001894
> > 14.869677 0.980165
> > 14.921131 0.081018
> > 14.933219 0.120832
> > 14.941409 0.794873
> > 14.966907 0.006202
> > 14.978956 0.003514
> > 15.037366 0.989397
> > 15.074789 0.003793
> > 15.084831 0.001630
> > 15.155152 0.963560
> > 15.187130 0.061429
> > 15.215487 0.069731
> > 15.241922 0.492536
> > 15.246963 0.440055
> > 15.268051 0.044730
> > 15.298162 0.929815
> > 15.320845 0.172110
> > 15.373315 0.110286
> > 15.392213 0.450740
> > 15.420990 0.319782
> > 15.459095 0.612813
> > 15.471005 0.337711
> > 16.248679 0.000873
> > 16.260352 0.000012
> > 16.299602 0.999530
> > 16.390386 0.287377
> > 16.401145 0.594457
> > 16.410552 0.120310
> > 16.424270 0.001230
> > 16.435783 0.000070
> > 16.476672 0.996816
> > 16.596768 0.583578
> > 16.606124 0.362947
> > 16.614736 0.060218
> > 16.632666 0.988083
> > 16.725898 0.004629
> > 16.735184 0.002724
> > 16.771017 0.152794
> > 16.786917 0.569874
> > 16.805851 0.272937
> > 17.331978 0.177043
> > 17.375487 0.547099
> > 17.396905 0.124830
> > 17.413365 0.365613
> > 17.428107 0.325038
> > 17.460343 0.462531
> > 18.716710 0.400698
> > 18.729011 0.546865
> > 18.740808 0.122653
> > 18.748193 0.134660
> > 18.781414 0.551529
> > 18.831877 0.243687
> > 19.018087 0.842779
> > 19.030937 0.118213
> > 19.039061 0.035158
> > 19.065116 0.004320
> > 19.067580 0.000520
> > 19.087393 0.993593
> > 19.109425 0.013497
> > 19.126262 0.013456
> > 19.167096 0.709406
> > 19.174672 0.237056
> > 19.184861 0.034063
> > 19.276375 0.997387
> > 19.336723 0.000901
> > 19.342566 0.000027
> > 19.390616 0.999643
> > 19.450531 0.000621
> > 19.454823 0.000034
> > 19.503703 0.999545
> > 20.614146 0.076857
> > 20.624176 0.147394
> > 20.641344 0.149784
> > 20.659268 0.781299
> > 20.672622 0.534974
> > 20.721048 0.302986
> > 20.746781 0.024912
> > 20.763701 0.018118
> > 20.785880 0.307073
> > 20.791418 0.067441
> > 20.794192 0.593497
> > 20.854795 0.910002
> > 20.886422 0.128372
> > 20.892457 0.037812
> > 20.897501 0.912564
> > 20.935324 0.004368
> > 20.937742 0.005166
> > 20.963632 0.996095
> > 21.937484 0.964576
> > 22.036027 0.124053
> > 22.043900 0.069720
> > 22.074466 0.012619
> > 22.092007 0.550934
> > 22.168635 0.279146
> > 22.376157 0.278815
> > 22.385305 0.670582
> > 22.395335 0.022161
> > 22.395875 0.042176
> > 22.400833 0.041038
> > 22.419501 0.917873
> > 22.446035 0.021002
> > 22.451206 0.191095
> > 22.470440 0.011481
> > 22.507981 0.431734
> > 22.550663 0.374027
> > 22.644464 0.997807
> > 23.019589 0.868646
> > 23.021749 0.131034
> > 23.030435 0.000016
> > 23.051586 0.004543
> > 23.053565 0.002328
> > 23.070761 0.993408
> > 24.801943 0.000467
> > 24.814924 0.000003
> > 24.819186 0.000004
> > 24.827417 0.001956
> > 24.844920 0.998607
> > 24.847411 0.998960
> > 26.068652 0.000124
> > 26.076250 0.000000
> > 26.101732 0.000024
> > 26.103382 0.000144
> > 26.116382 0.999976
> > 26.205646 0.999683
> > 26.788158 0.999033
> > 26.927828 0.000000
> > 26.945676 0.000042
> > 26.959399 0.000000
> > 26.985036 0.000814
> > 27.013830 0.995916
> > 27.067952 0.001101
> > 27.092062 0.000004
> > 27.094603 0.998014
> > 27.123856 0.005043
> > 27.130246 0.000074
> > 27.162878 0.999998
> >
> > Now my question regarding energy levels of three pentacene layers:
> > 1) Is there any mistake in my input files (both optimization and PDOS
> calculations)?
> > 2) As I put an electric dipole with point charges 0.2 and -0.2 in
> vertical z-direction, there should be some effect of this dipole in energy
> levels of three pentacene layers, but the energy levels are exactly same,
> why?
> > 3) Is there any modification needed to arrange an electric dipole above
> pentacene layers such as distance, orientation, etc.?
> >
> > I hope for your kind support and valuable suggestion.
> >
> > Sincerely
> > Mahesh
> >
> >
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at dftb-plus.info
> > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
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